Asian Journal
Of Traditional Medicines

Abstract: MK-1 molecule (C ₁₆ H ₁₆ O ₂ ), the simplest structure of vitamin K (VK) compound family, is an extract from traditional Chinese medicine Cymbopogon distans (Nees ex Steud.) Wats (Chinese name YunXiangCao), which has attracted a great deal of attention in recent years due to its antiasthmatic, antitussives and expectorant effects. To investigate the molecular structure and chemical reactivity of MK-1 molecule, computational investigations on six conformational minima structures were carried out at the MP2/6-311++G(2d,2p) level of theory. Several local reactivity descriptors including condensed Fukui function, average local ionization energy, and molecular electrostatic potential on each individual atom were determined to predict the intrinsic reactivity of MK-1 molecule.

Key words: traditional Chinese medicine extract, MK-1 molecule, molecular structure, chemical reactivity